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CAS 1878-82-6 (4-CYANO-PHENOXY)-ACETIC ACID molecular structure lightbox
CAS RN: 1878-82-6

(4-CYANO-PHENOXY)-ACETIC ACID

  • Product code: SSC-087306
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1878-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
0.25g >97% 4 In Stock Shanghai Inquiry
5g >97% 3 In Stock Shanghai Inquiry

1878-82-6 / 2-(4-cyanophenoxy)acetic acid

Standard CAS: 1878-82-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1878-82-6
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
C1=CC(=CC=C1C#N)OCC(=O)O
InChI
InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKey
BJGOCBAHPWALBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.29
TPSA
70.32

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
0.9
Consensus LogP
0.94
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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